Methyl 3-hydroxy-4-nitrobenzoate

C₈H₇NO₅CAS 713-52-0197.15 g/mol

Open in Covalent MOL file

Ester Nitro Phenol

Properties

Molecular formula: C₈H₇NO₅
Molar mass: 197.15 g/mol
Exact mass: 197.0324 Da
logP: 1.09Crippen estimate
Polar surface area: 89.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

713-52-0

SMILES

COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])O

InChIKey

UEGCRFNWTGYVKX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NO5/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5/h2-4,10H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Methyl 3-hydroxy-4-nitrobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 4-hydroxy-3-nitrobenzoate99-42-380 % similar Methyl 3-methyl-4-nitrobenzoate24078-21-569 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-667 % similar Methyl 3-methoxy-4-nitrobenzoate5081-37-867 % similar Dimethyl nitroterephthalate5292-45-567 % similar Methyl 4-chloro-3-nitrobenzoate14719-83-665 % similar Methyl 4-bromo-3-nitrobenzoate2363-16-865 % similar Methyl 3-nitro-4-methylbenzoate7356-11-865 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-nitrophenylacetic acid10463-20-4 6-Nitro-1,3-benzodioxole-5-methanol15341-08-9 2-Hydroxy-3-methoxy-5-nitrobenzaldehyde17028-61-4 Methyl 5-nitrosalicylate17302-46-4 (4-Nitrophenoxy)acetic acid1798-11-4 2-Nitrophenoxyacetic acid1878-87-1 5-Methoxy-2-nitrobenzoic acid1882-69-5 Methyl 3-nitrosalicylate22621-41-6

Elsewhere

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